methyl 3-acetamido-1-methyl-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 404658
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC(C)C
• InChI: InChI=1S/C15H20N4O3/c1-8(2)17-10-6-11-12(18-9(3)20)13(15(21)22-5)19(4)14(11)16-7-10/h6-8,17H,1-5H3,(H,18,20)
• InChIKey: MHQMLYNHACRRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-methyl-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-(isopropylamino)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(isopropylamino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4907844
• LogD (pH = 7.4): 1.5026339
• Log P: 1.5028231
• 摩尔折射率: 85.9639 cm^3
• 极化性: 31.730505 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.5
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3